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Compound Detail

CHEMBL1615159

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Cc1ccccc1CC(C)(C)NC[C@H](O)c1ccc(O)c2c1OCC(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1615159
Phase Preclinical
Structure Type MOL
InChI Key NWQXBEWHTDRJIP-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
2.68
ALogP
5
HBA
4
HBD
90.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N2O4
MW 370.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.10

Activity Summary

EC50 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 27.0 nM 7.57 Agonist activity at beta2 adrenoceptor (unknown origin) 33213146

Literature References

PubMed DOI Target Context # Activities
33213146 10.1021/acs.jmedchem.0c01195 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine